Structure of PDB 4c49 Chain D Binding Site BS01

Receptor Information
>4c49 Chain D (length=356) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLASANVDFAFSLYKHLVALSPKKNIFISPVSISMALAMLSLGTCGHTRA
QLLQGLGFNLTERSETEIHQGFQHLHQLFAKMTMGNALFLDGSLELLESF
SADIKHYYESEVLAMNFQDWATASRQINSYVKNKTQGKIVLFSPAILVLV
NYIFFKGTWTQPFDLASTREENFYVDETTVVKVPMMLQSSTISYLHDSEL
PCQLVQMNYVGNGTVFFILPDKGKMNTVIAALSRDTINRWSAGLTSSQVD
LYIPKVTISGVYDLGDVLEEMGIADLFTNQANFSRITQDAQLKSSKVVHK
AVLQLNEEGVDTAGSTGVTLNLRKPIILRFNQPFIIMIFDHFTWSSLFLA
RVMNPV
Ligand information
Ligand IDHCY
InChIInChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKeyJYGXADMDTFJGBT-VWUMJDOOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
CACTVS 3.341C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C](O)(C(=O)CO)[C]4(C)C[CH](O)[CH]23
CACTVS 3.341C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23
OpenEye OEToolkits 1.5.0C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
ACDLabs 10.04O=C(CO)C3(O)C2(CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C)C
FormulaC21 H30 O5
Name(11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione;
CORTISOL
ChEMBLCHEMBL389621
DrugBankDB00741
ZINCZINC000013540519
PDB chain4c49 Chain D Residue 1384 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4c49 Role of Sa-Hd Loop Movement in Cortisol Release Mechanism of Cbg
Resolution2.7 Å
Binding residue
(original residue number in PDB)		S19 I263 N264 F366 W371
Binding residue
(residue number reindexed from 1)		S4 I237 N238 F339 W344
Annotation score1
Binding affinityBindingDB: Ki=13nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004867 serine-type endopeptidase inhibitor activity
GO:0005496 steroid binding
Biological Process
GO:0008211 glucocorticoid metabolic process
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4c49, PDBe:4c49, PDBj:4c49
PDBsum4c49
PubMed
UniProtP08185|CBG_HUMAN Corticosteroid-binding globulin (Gene Name=SERPINA6)

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